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{
"id": "jvasp-120580",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
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{
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
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{
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"created_at": "2022-09-04T14:37:29.533382Z",
"updated_at": "2022-09-04T14:37:29.533409Z",
"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
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{
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"created_at": "2022-09-04T14:35:41.061934Z",
"updated_at": "2022-09-04T14:35:41.061955Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n5.194394 0.034577 -0.000005\n2.153029 4.727357 -0.000037\n1.520689 -2.346472 8.330437\nLi Mn Cr O\n4 3 3 12\ndirect\n0.169664 0.830198 0.660557 Li\n0.830200 0.169668 0.339445 Li\n0.580094 0.920001 0.839888 Li\n0.919997 0.580096 0.160112 Li\n-0.000000 0.000001 -0.000000 Mn\n0.336046 0.663974 0.327930 Mn\n0.663971 0.336048 0.672068 Mn\n0.084675 0.415317 0.830654 Cr\n0.415317 0.084674 0.169348 Cr\n0.749998 0.750000 0.500002 Cr\n0.872771 0.175980 0.831903 O\n0.781642 0.781644 0.000000 O\n0.566720 0.874372 0.326212 O\n0.525578 0.525584 0.499999 O\n0.655914 0.295321 0.168090 O\n0.218356 0.218355 0.000001 O\n0.451857 0.107098 0.673784 O\n0.175978 0.872773 0.168097 O\n0.107097 0.451859 0.326217 O\n0.874371 0.566720 0.673790 O\n0.295321 0.655916 0.831910 O\n0.974420 0.974422 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:35:46.687738Z",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n5.078598 0.000735 0.000585\n1.733905 5.709874 -0.021623\n1.729211 1.171260 7.518891\nLi Ti V O\n4 3 3 12\ndirect\n0.501838 0.665193 0.334410 Li\n0.498162 0.334807 0.665591 Li\n0.992822 0.834526 0.166012 Li\n0.007179 0.165474 0.833989 Li\n0.516437 0.829545 0.667110 Ti\n0.500000 0.500000 0.000001 Ti\n0.483563 0.170455 0.332891 Ti\n-0.000000 -0.000000 0.500000 V\n0.994729 0.670819 0.828976 V\n0.005272 0.329181 0.171025 V\n0.264417 0.489108 0.238894 O\n0.257498 0.812898 0.906266 O\n0.745632 0.311730 0.408377 O\n0.760712 0.641031 0.078273 O\n0.254369 0.688270 0.591624 O\n0.757671 0.991618 0.738740 O\n0.735583 0.510892 0.761106 O\n0.732702 0.857530 0.420395 O\n0.267299 0.142470 0.579606 O\n0.742503 0.187102 0.093735 O\n0.242330 0.008382 0.261261 O\n0.239289 0.358969 0.921727 O\n",
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{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
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{
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"structure_string": "Li3 Fe3 O4 F4\n1.0\n0.000000 4.799137 -0.027131\n2.839401 0.000000 0.000000\n0.000000 -0.035897 -9.427323\nLi Fe O F\n3 3 4 4\ndirect\n0.019381 0.000000 0.141339 Li\n0.522477 0.000000 0.064232 Li\n0.060940 0.500000 0.525661 Li\n0.506859 0.000000 0.640801 Fe\n0.489614 0.500000 0.370112 Fe\n-0.004280 0.500000 0.840360 Fe\n0.783766 0.000000 0.778880 O\n0.686092 0.500000 0.537884 O\n0.271029 0.500000 0.704717 O\n0.288893 0.000000 0.450957 O\n0.778269 0.500000 0.030017 F\n0.728646 0.000000 0.279864 F\n0.212262 0.000000 0.946386 F\n0.281887 0.500000 0.188787 F\n",
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"created_at": "2022-09-04T14:35:51.436469Z",
"updated_at": "2022-09-04T14:35:51.436493Z",
"structure_string": "H24 C12 N16 O12\n1.0\n3.023778 3.552382 -1.818642\n-3.023778 3.552382 1.818642\n-0.196328 0.000000 24.836727\nH C N O\n24 12 16 12\ndirect\n0.739705 0.093877 0.501373 H\n0.070668 0.545670 0.200446 H\n0.545669 0.070668 0.299554 H\n0.929331 0.454330 0.799554 H\n0.454330 0.929331 0.700446 H\n0.176391 0.689674 0.135464 H\n0.689673 0.176392 0.364536 H\n0.823608 0.310326 0.864536 H\n0.310326 0.823608 0.635464 H\n0.595752 0.163562 0.202233 H\n0.404247 0.836437 0.797767 H\n0.836437 0.404247 0.702233 H\n0.163562 0.595752 0.297767 H\n0.468952 0.651270 0.379807 H\n0.348729 0.531048 0.879807 H\n0.531047 0.348730 0.620193 H\n0.722691 0.014134 0.042336 H\n0.014134 0.722691 0.457664 H\n0.277308 0.985866 0.957664 H\n0.985865 0.277308 0.542336 H\n0.906123 0.260294 0.001373 H\n0.260294 0.906123 0.498627 H\n0.093876 0.739705 0.998627 H\n0.651270 0.468952 0.120193 H\n0.151062 0.666720 0.705449 C\n0.333279 0.848937 0.205449 C\n0.848937 0.333280 0.294551 C\n0.666720 0.151063 0.794551 C\n0.061612 0.546580 0.374335 C\n0.546580 0.061613 0.125665 C\n0.938387 0.453419 0.625665 C\n0.804442 0.376364 0.062532 C\n0.376364 0.804443 0.437468 C\n0.195557 0.623636 0.937468 C\n0.623635 0.195557 0.562532 C\n0.453419 0.938387 0.874335 C\n0.186713 0.680016 0.178134 N\n0.680016 0.186713 0.321867 N\n0.813286 0.319983 0.821867 N\n0.319983 0.813286 0.678134 N\n0.484809 0.043981 0.176651 N\n0.515190 0.956019 0.823349 N\n0.956018 0.515191 0.676651 N\n0.043981 0.484809 0.323349 N\n0.303668 0.673391 0.393853 N\n0.326608 0.696331 0.893853 N\n0.696331 0.326608 0.606147 N\n0.802097 0.205928 0.032122 N\n0.205928 0.802097 0.467878 N\n0.197902 0.794072 0.967879 N\n0.794071 0.197903 0.532122 N\n0.673391 0.303668 0.106147 N\n0.660299 0.155626 0.742926 O\n0.155625 0.660300 0.757074 O\n0.498426 0.882031 0.101162 O\n0.882031 0.498426 0.398838 O\n0.501573 0.117969 0.898838 O\n0.080140 0.398047 0.944815 O\n0.919859 0.601953 0.055185 O\n0.601952 0.919859 0.444815 O\n0.398047 0.080140 0.555185 O\n0.844374 0.339700 0.242926 O\n0.117968 0.501573 0.601162 O\n0.339700 0.844374 0.257074 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.8274653658681372,
"density_atomic": 0.1205190596399378,
"volume": 531.036337249943,
"volume_molar": 4.996836830615606,
"formula_full": "H24 C12 N16 O12",
"formula_reduced": "H6C3N4O3",
"formula_anonymous": "A3B3C4D6",
"energy_above_hull": 4.75093646875,
"spacegroup": 15
}
]
}